1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one

C21H37F2N3O — CID 176558264

IUPAC1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCCCN1CCC2(CCN(C[C@H]3CCN(C(=O)C(C)C)C3)CC2)C(F)(F)C1
InChIInChI=1S/C21H37F2N3O/c1-4-9-25-13-8-20(21(22,23)16-25)6-11-24(12-7-20)14-18-5-10-26(15-18)19(27)17(2)3/h17-18H,4-16H2,1-3H3/t18-/m1/s1
InChIKeyWPPHURKFVGHFKN-GOSISDBHSA-N
MW385.54 g/mol
LogP3.32
Rot. Bonds5

About 1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 176558264) has the molecular formula C21H37F2N3O and a molecular weight of 385.54 g/mol. Its IUPAC name is 1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID176558264
Molecular FormulaC21H37F2N3O
Molecular Weight385.54 g/mol
Exact Mass385.29
IUPAC Name1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCCCN1CCC2(CCN(C[C@H]3CCN(C(=O)C(C)C)C3)CC2)C(F)(F)C1
InChIInChI=1S/C21H37F2N3O/c1-4-9-25-13-8-20(21(22,23)16-25)6-11-24(12-7-20)14-18-5-10-26(15-18)19(27)17(2)3/h17-18H,4-16H2,1-3H3/t18-/m1/s1
InChIKeyWPPHURKFVGHFKN-GOSISDBHSA-N
XLogP3.32
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 176558264) is 1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one is CCCN1CCC2(CCN(C[C@H]3CCN(C(=O)C(C)C)C3)CC2)C(F)(F)C1.
What is the InChIKey of 1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is WPPHURKFVGHFKN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H37F2N3O/c1-4-9-25-13-8-20(21(22,23)16-25)6-11-24(12-7-20)14-18-5-10-26(15-18)19(27)17(2)3/h17-18H,4-16H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 385.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 176558264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).